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CAS 169051-76-7 2,3-Dimethyl-1-propylimidazolium Bis(trifluoromethanesulfonyl)imide molecular structure lightbox
CAS RN: 169051-76-7

2,3-Dimethyl-1-propylimidazolium Bis(trifluoromethanesulfonyl)imide

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8 package records7 with current stock2 grade groups
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Batchno.20260108 1g In stock Inquiry
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Batchno.20250421 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Guangdong Inquiry
Batchno.20260102 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
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  • Product code: ICTD4289
  • Purity/Analytical Methods: >98.0%(T)
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169051-76-7 / bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-propylimidazol-1-ium

Standard CAS: 169051-76-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
169051-76-7
Multi CAS
No
Molecular Formula
C10H15F6N3O4S2
Molecular Weight
419.400000
Exact Mass
419.040817
SMILES
CCCN1C=C[N+](=C1C)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C8H15N2.C2F6NO4S2/c1-4-5-10-7-6-9(3)8(10)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-7H,4-5H2,1-3H3;/q+1;-1
InChIKey
XOZHIVUWCICHSQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
5
Fraction Csp3
0.7
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
73.94
TPSA
91.19

LogP / Solubility

WLOGP
2.09
MLOGP
1.87
XLogP3
2.09
Consensus LogP
2.02
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H412 (50%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, and P501

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